N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C22H22N4O5S — CID 135417052

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O5S/c1-22(2,13-24-19-16-9-5-6-10-17(16)32(30,31)25-19)12-23-18(27)11-26-20(28)14-7-3-4-8-15(14)21(26)29/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyBURCNAKXGHFUNZ-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.16
Rot. Bonds6

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 135417052) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID135417052
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N4O5S/c1-22(2,13-24-19-16-9-5-6-10-17(16)32(30,31)25-19)12-23-18(27)11-26-20(28)14-7-3-4-8-15(14)21(26)29/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyBURCNAKXGHFUNZ-UHFFFAOYSA-N
XLogP1.16
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 135417052) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is BURCNAKXGHFUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-22(2,13-24-19-16-9-5-6-10-17(16)32(30,31)25-19)12-23-18(27)11-26-20(28)14-7-3-4-8-15(14)21(26)29/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 454.51 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 135417052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).